Mrv0541 02241220042D          

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M  END
> <DATABASE_ID>
CHEM024389

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+

> <INCHI_KEY>
OYLSINCAGYDFBO-SDWHTVMGSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.5662

> <EXACT_MASS>
418.271924326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.64393221293824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.793481305333334

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.64401733823155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.671904805008877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
126.03389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cavipetin D

> <CAS>
128530-04-1

$$$$